3-Methyl-1-(3-methylfuran-2-yl)but-2-en-1-one
PubChem CID: 564412
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Naginata ketone, 6138-88-1, 3-methyl-1-(3-methylfuran-2-yl)but-2-en-1-one, Elsholtzione, .alpha.-dehydro, 1-(3-Methyl-2-furanyl)-3-methyl-2-buten-1-one, Naginataketone, Dehydroelsholtzia ketone, DTXSID20340399, XWFVDCOWPBJQFH-UHFFFAOYSA-N, GAA13888, AKOS040762986, 3-methyl-2-(3-methylbut-2-enoyl)furan, DA-65913, HY-125914, CS-0103014, 3-Methyl-1-(3-methyl-2-furyl)-2-buten-1-one # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 30.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | CC=CC=O)coccc5C))))))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 202.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-1-(3-methylfuran-2-yl)but-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O2 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XWFVDCOWPBJQFH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3 |
| Logs | -4.899 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.876 |
| Synonyms | dehydroelsholtzia ketone, naginata ketone, naginataketone |
| Esol Class | Soluble |
| Functional Groups | cC(=O)C=C(C)C, coc |
| Compound Name | 3-Methyl-1-(3-methylfuran-2-yl)but-2-en-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 164.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 164.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.8109981333333334 |
| Inchi | InChI=1S/C10H12O2/c1-7(2)6-9(11)10-8(3)4-5-12-10/h4-6H,1-3H3 |
| Smiles | CC1=C(OC=C1)C(=O)C=C(C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Leucostomum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Apollonias Barbujana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aquilegia Ecalcarata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Hanseniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Blumea Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ceanothus Velutinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Chlorophytum Borivilianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Dipterocarpus Dyeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Elsholtzia Densa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 11. Outgoing r'ship
FOUND_INto/from Fragaria Vesca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Garcinia Scortechinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Gardenia Tubifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Ipomoea Cairica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Isodon Lophanthoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Kopsia Grandifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Lasianthus Fordii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Ledebouria Socialis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Lycopus Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Panax Innovans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Persea Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Podocarpus Macrophyllus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all